REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wdj_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MPRLKVKLVK SPIGYPKDQK AALKALGLRR LQQERVLEDT PAIRGNVEKV DATA SEQUENCE AHLVRVEVVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 P HA 0.422 nan 4.420 nan 0.000 0.276 2 P C -0.787 176.509 177.300 -0.006 0.000 1.261 2 P CA -0.539 62.558 63.100 -0.005 0.000 0.800 2 P CB 1.022 32.719 31.700 -0.005 0.000 1.066 3 R N 0.109 120.605 120.500 -0.006 0.000 2.643 3 R HA 0.392 4.732 4.340 -0.000 0.000 0.270 3 R C -0.309 175.986 176.300 -0.008 0.000 1.061 3 R CA -0.281 55.815 56.100 -0.007 0.000 1.107 3 R CB 0.072 30.368 30.300 -0.007 0.000 0.999 3 R HN 0.453 nan 8.270 nan 0.000 0.460 4 L N 2.981 124.198 121.223 -0.010 0.000 2.381 4 L HA 0.407 4.747 4.340 -0.000 0.000 0.274 4 L C -1.015 175.847 176.870 -0.013 0.000 0.988 4 L CA -0.552 54.281 54.840 -0.012 0.000 0.824 4 L CB 1.537 43.589 42.059 -0.013 0.000 1.263 4 L HN 0.527 nan 8.230 nan 0.000 0.410 5 K N 4.890 125.281 120.400 -0.014 0.000 2.483 5 K HA 0.521 4.841 4.320 -0.000 0.000 0.256 5 K C -1.235 175.354 176.600 -0.019 0.000 0.961 5 K CA -0.608 55.670 56.287 -0.015 0.000 0.873 5 K CB 1.467 33.960 32.500 -0.013 0.000 1.107 5 K HN 0.439 nan 8.250 nan 0.000 0.432 6 V N 1.195 121.095 119.914 -0.023 0.000 2.483 6 V HA 0.553 4.673 4.120 -0.000 0.000 0.295 6 V C -0.616 175.461 176.094 -0.028 0.000 1.035 6 V CA -0.855 61.427 62.300 -0.029 0.000 0.896 6 V CB 1.335 33.136 31.823 -0.037 0.000 0.986 6 V HN 0.747 nan 8.190 nan 0.000 0.447 7 K N 5.065 125.447 120.400 -0.030 0.000 2.502 7 K HA 0.450 4.770 4.320 -0.000 0.000 0.254 7 K C -0.939 175.641 176.600 -0.034 0.000 0.947 7 K CA -0.808 55.463 56.287 -0.027 0.000 0.834 7 K CB 1.836 34.324 32.500 -0.020 0.000 1.112 7 K HN 0.846 nan 8.250 nan 0.000 0.427 8 L N 7.016 128.218 121.223 -0.035 0.000 2.462 8 L HA 0.064 4.404 4.340 -0.000 0.000 0.272 8 L C 0.403 177.255 176.870 -0.031 0.000 1.166 8 L CA 0.623 55.438 54.840 -0.043 0.000 0.880 8 L CB 1.015 43.050 42.059 -0.040 0.000 1.142 8 L HN 0.803 nan 8.230 nan 0.000 0.473 9 V N 2.522 122.416 119.914 -0.034 0.000 3.058 9 V HA 0.305 4.425 4.120 -0.000 0.000 0.233 9 V C 0.858 176.946 176.094 -0.010 0.000 1.255 9 V CA -0.232 62.057 62.300 -0.018 0.000 1.267 9 V CB -0.232 31.582 31.823 -0.015 0.000 1.049 9 V HN 0.739 nan 8.190 nan 0.000 0.486 10 K N 2.144 122.532 120.400 -0.021 0.000 2.227 10 K HA 0.447 4.767 4.320 -0.000 0.000 0.280 10 K C 0.177 176.778 176.600 0.002 0.000 1.041 10 K CA 0.013 56.302 56.287 0.003 0.000 0.905 10 K CB 1.319 33.822 32.500 0.005 0.000 1.068 10 K HN 0.435 nan 8.250 nan 0.000 0.470 11 S N 4.327 120.059 115.700 0.053 0.000 2.560 11 S HA 0.079 4.549 4.470 -0.000 0.000 0.284 11 S C -1.345 173.343 174.600 0.146 0.000 1.327 11 S CA -1.288 56.958 58.200 0.076 0.000 1.055 11 S CB 0.655 63.905 63.200 0.083 0.000 0.868 11 S HN 0.616 nan 8.310 nan 0.000 0.506 12 P HA 0.076 nan 4.420 nan 0.000 0.236 12 P C 0.200 177.695 177.300 0.325 0.000 1.177 12 P CA 0.113 63.347 63.100 0.222 0.000 0.773 12 P CB -0.148 31.608 31.700 0.092 0.000 0.878 13 I N 1.476 122.162 120.570 0.193 0.000 3.138 13 I HA 0.035 4.205 4.170 -0.000 0.000 0.286 13 I C 1.705 177.856 176.117 0.057 0.000 1.194 13 I CA 1.866 63.231 61.300 0.108 0.000 1.392 13 I CB -1.259 36.782 38.000 0.068 0.000 1.476 13 I HN 0.269 nan 8.210 nan 0.000 0.579 14 G N 3.811 112.615 108.800 0.006 0.000 2.229 14 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.189 14 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.189 14 G C -0.016 174.715 174.900 -0.281 0.000 1.000 14 G CA -0.721 44.287 45.100 -0.152 0.000 0.663 14 G HN 0.387 nan 8.290 nan 0.000 0.493 15 Y N 0.888 121.205 120.300 0.029 0.000 2.419 15 Y HA 0.571 5.121 4.550 -0.000 0.000 0.328 15 Y C -1.803 174.117 175.900 0.032 0.000 1.162 15 Y CA -2.302 55.822 58.100 0.041 0.000 1.174 15 Y CB 0.936 39.442 38.460 0.076 0.000 1.228 15 Y HN -0.086 nan 8.280 nan 0.000 0.473 16 P HA -0.086 nan 4.420 nan 0.000 0.264 16 P C 0.262 177.618 177.300 0.092 0.000 1.173 16 P CA 0.221 63.384 63.100 0.106 0.000 0.761 16 P CB 0.763 32.525 31.700 0.104 0.000 0.794 17 K N 3.046 123.481 120.400 0.058 0.000 2.074 17 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 17 K C 1.535 178.161 176.600 0.042 0.000 1.048 17 K CA 2.029 58.343 56.287 0.045 0.000 0.926 17 K CB -0.760 31.758 32.500 0.030 0.000 0.713 17 K HN 0.628 nan 8.250 nan 0.000 0.444 18 D N -0.009 120.417 120.400 0.043 0.000 2.104 18 D HA -0.244 4.396 4.640 -0.000 0.000 0.194 18 D C 1.561 177.881 176.300 0.034 0.000 0.994 18 D CA 1.394 55.415 54.000 0.034 0.000 0.830 18 D CB -0.468 40.352 40.800 0.034 0.000 0.959 18 D HN 0.351 nan 8.370 nan 0.000 0.452 19 Q N 0.671 120.502 119.800 0.053 0.000 2.096 19 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 19 Q C 2.371 178.385 176.000 0.023 0.000 0.982 19 Q CA 1.334 57.160 55.803 0.039 0.000 0.850 19 Q CB -0.111 28.674 28.738 0.079 0.000 0.901 19 Q HN 0.396 nan 8.270 nan 0.000 0.422 20 K N 0.504 120.932 120.400 0.046 0.000 2.103 20 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 20 K C 1.717 178.327 176.600 0.016 0.000 1.048 20 K CA 1.224 57.532 56.287 0.035 0.000 0.930 20 K CB -0.103 32.425 32.500 0.047 0.000 0.716 20 K HN 0.099 nan 8.250 nan 0.000 0.444 21 A N 0.422 123.252 122.820 0.016 0.000 2.276 21 A HA 0.236 4.556 4.320 -0.000 0.000 0.212 21 A C 1.698 179.282 177.584 0.001 0.000 1.230 21 A CA 0.755 52.797 52.037 0.008 0.000 0.844 21 A CB -0.267 18.739 19.000 0.011 0.000 0.860 21 A HN 0.297 nan 8.150 nan 0.000 0.486 22 A N -1.151 121.665 122.820 -0.006 0.000 2.140 22 A HA 0.381 4.701 4.320 -0.000 0.000 0.209 22 A C 1.513 179.082 177.584 -0.026 0.000 1.181 22 A CA 0.395 52.422 52.037 -0.017 0.000 0.824 22 A CB -0.092 18.893 19.000 -0.025 0.000 0.879 22 A HN 0.364 nan 8.150 nan 0.000 0.480 23 L N -0.336 120.871 121.223 -0.026 0.000 2.341 23 L HA 0.147 4.487 4.340 -0.000 0.000 0.214 23 L C 2.099 178.958 176.870 -0.018 0.000 1.115 23 L CA 1.448 56.271 54.840 -0.029 0.000 0.820 23 L CB -0.290 41.750 42.059 -0.031 0.000 0.944 23 L HN 0.355 nan 8.230 nan 0.000 0.452 24 K N 0.376 120.769 120.400 -0.011 0.000 2.211 24 K HA -0.075 4.245 4.320 -0.000 0.000 0.203 24 K C 2.056 178.651 176.600 -0.008 0.000 1.050 24 K CA 1.265 57.548 56.287 -0.007 0.000 0.945 24 K CB -0.032 32.467 32.500 -0.002 0.000 0.732 24 K HN 0.231 nan 8.250 nan 0.000 0.451 25 A N 0.383 123.197 122.820 -0.011 0.000 1.930 25 A HA 0.071 4.391 4.320 -0.000 0.000 0.215 25 A C 1.432 179.007 177.584 -0.014 0.000 1.176 25 A CA 0.769 52.799 52.037 -0.011 0.000 0.632 25 A CB -0.249 18.744 19.000 -0.012 0.000 0.819 25 A HN 0.282 nan 8.150 nan 0.000 0.445 26 L N 0.137 121.349 121.223 -0.019 0.000 2.805 26 L HA 0.254 4.593 4.340 -0.000 0.000 0.237 26 L C 1.309 178.168 176.870 -0.019 0.000 1.252 26 L CA 0.066 54.893 54.840 -0.021 0.000 1.064 26 L CB -0.864 41.178 42.059 -0.029 0.000 1.361 26 L HN 0.449 nan 8.230 nan 0.000 0.474 27 G N 1.400 110.192 108.800 -0.014 0.000 2.467 27 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.302 27 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.302 27 G C 0.218 175.110 174.900 -0.014 0.000 0.930 27 G CA 0.345 45.438 45.100 -0.012 0.000 1.008 27 G HN 0.426 nan 8.290 nan 0.000 0.512 28 L N 0.078 121.291 121.223 -0.017 0.000 2.288 28 L HA 0.355 4.695 4.340 -0.000 0.000 0.283 28 L C 1.700 178.562 176.870 -0.014 0.000 1.072 28 L CA -1.065 53.764 54.840 -0.019 0.000 0.862 28 L CB 0.522 42.563 42.059 -0.029 0.000 1.245 28 L HN 0.157 nan 8.230 nan 0.000 0.432 29 R N 2.258 122.752 120.500 -0.010 0.000 1.583 29 R HA 0.214 4.554 4.340 -0.000 0.000 0.125 29 R C 0.938 177.236 176.300 -0.004 0.000 0.977 29 R CA 0.218 56.315 56.100 -0.005 0.000 1.738 29 R CB -0.028 30.270 30.300 -0.004 0.000 0.679 29 R HN 0.523 nan 8.270 nan 0.000 0.652 30 R N 0.298 120.796 120.500 -0.002 0.000 3.141 30 R HA 0.198 4.538 4.340 -0.000 0.000 0.244 30 R C 0.811 177.110 176.300 -0.002 0.000 1.161 30 R CA -0.342 55.758 56.100 -0.000 0.000 1.091 30 R CB -0.279 30.021 30.300 0.001 0.000 0.957 30 R HN 0.165 nan 8.270 nan 0.000 0.512 31 L N 0.876 122.099 121.223 -0.000 0.000 2.431 31 L HA 0.050 4.390 4.340 -0.000 0.000 0.260 31 L C 0.626 177.494 176.870 -0.004 0.000 1.098 31 L CA -0.310 54.529 54.840 -0.002 0.000 0.800 31 L CB 0.757 42.818 42.059 0.004 0.000 1.210 31 L HN 0.641 nan 8.230 nan 0.000 0.465 32 Q N -0.771 119.025 119.800 -0.006 0.000 2.264 32 Q HA -0.286 4.054 4.340 -0.000 0.000 0.207 32 Q C 0.144 176.139 176.000 -0.008 0.000 0.702 32 Q CA 1.192 56.992 55.803 -0.006 0.000 1.411 32 Q CB -1.251 27.485 28.738 -0.003 0.000 1.717 32 Q HN 0.696 nan 8.270 nan 0.000 0.683 33 Q N 1.070 120.865 119.800 -0.009 0.000 2.296 33 Q HA 0.179 4.519 4.340 -0.000 0.000 0.262 33 Q C -0.535 175.457 176.000 -0.014 0.000 0.981 33 Q CA 0.363 56.160 55.803 -0.010 0.000 0.905 33 Q CB 0.531 29.264 28.738 -0.010 0.000 1.186 33 Q HN 0.150 nan 8.270 nan 0.000 0.399 34 E N 3.868 124.060 120.200 -0.012 0.000 2.191 34 E HA 0.493 4.843 4.350 -0.000 0.000 0.274 34 E C -0.804 175.788 176.600 -0.013 0.000 0.948 34 E CA -0.712 55.680 56.400 -0.014 0.000 0.802 34 E CB 2.049 31.741 29.700 -0.012 0.000 1.137 34 E HN 0.379 nan 8.360 nan 0.000 0.397 35 R N 1.731 122.222 120.500 -0.015 0.000 2.522 35 R HA 0.245 4.585 4.340 -0.000 0.000 0.283 35 R C -1.318 174.974 176.300 -0.015 0.000 1.074 35 R CA -0.615 55.477 56.100 -0.014 0.000 0.925 35 R CB 1.601 31.892 30.300 -0.015 0.000 1.205 35 R HN 0.466 nan 8.270 nan 0.000 0.436 36 V N 4.016 123.923 119.914 -0.012 0.000 2.406 36 V HA 0.555 4.675 4.120 -0.000 0.000 0.272 36 V C -0.424 175.663 176.094 -0.011 0.000 1.043 36 V CA -0.470 61.823 62.300 -0.012 0.000 0.915 36 V CB 0.777 32.595 31.823 -0.010 0.000 0.988 36 V HN 0.569 nan 8.190 nan 0.000 0.466 37 L N 2.284 123.499 121.223 -0.012 0.000 2.341 37 L HA 0.725 5.065 4.340 -0.000 0.000 0.267 37 L C -0.217 176.647 176.870 -0.011 0.000 1.009 37 L CA -1.018 53.815 54.840 -0.012 0.000 0.819 37 L CB 1.788 43.839 42.059 -0.014 0.000 1.323 37 L HN 0.443 nan 8.230 nan 0.000 0.425 38 E N 1.286 121.480 120.200 -0.009 0.000 2.104 38 E HA 0.045 4.395 4.350 -0.000 0.000 0.278 38 E C -0.735 175.860 176.600 -0.009 0.000 1.127 38 E CA -0.101 56.294 56.400 -0.008 0.000 0.897 38 E CB 0.359 30.055 29.700 -0.007 0.000 1.043 38 E HN 0.459 nan 8.360 nan 0.000 0.410 39 D N 3.260 123.655 120.400 -0.009 0.000 2.518 39 D HA -0.051 4.589 4.640 -0.000 0.000 0.270 39 D C -0.652 175.644 176.300 -0.008 0.000 1.338 39 D CA 0.713 54.708 54.000 -0.009 0.000 0.983 39 D CB 0.188 40.983 40.800 -0.009 0.000 1.126 39 D HN 0.371 nan 8.370 nan 0.000 0.543 40 T N 0.706 115.255 114.554 -0.008 0.000 2.868 40 T HA 0.425 4.775 4.350 -0.000 0.000 0.306 40 T C -2.123 172.573 174.700 -0.007 0.000 1.224 40 T CA -1.731 60.365 62.100 -0.007 0.000 1.012 40 T CB 1.827 70.692 68.868 -0.006 0.000 1.221 40 T HN -0.105 nan 8.240 nan 0.000 0.499 41 P HA -0.107 nan 4.420 nan 0.000 0.218 41 P C 1.122 178.418 177.300 -0.006 0.000 1.152 41 P CA 1.783 64.879 63.100 -0.006 0.000 0.857 41 P CB -0.137 31.561 31.700 -0.004 0.000 0.787 42 A N -2.064 120.752 122.820 -0.007 0.000 2.337 42 A HA 0.110 4.430 4.320 -0.000 0.000 0.227 42 A C 1.370 178.948 177.584 -0.010 0.000 1.259 42 A CA 0.402 52.435 52.037 -0.007 0.000 0.870 42 A CB -0.667 18.329 19.000 -0.006 0.000 0.927 42 A HN 0.066 nan 8.150 nan 0.000 0.497 43 I N -1.947 118.616 120.570 -0.011 0.000 4.592 43 I HA 0.139 4.309 4.170 -0.000 0.000 0.329 43 I C 1.934 178.040 176.117 -0.018 0.000 1.309 43 I CA 0.495 61.787 61.300 -0.015 0.000 1.243 43 I CB -0.691 37.301 38.000 -0.013 0.000 1.241 43 I HN 0.246 nan 8.210 nan 0.000 0.434 44 R N 1.187 121.677 120.500 -0.016 0.000 2.064 44 R HA 0.144 4.484 4.340 -0.000 0.000 0.221 44 R C 2.359 178.648 176.300 -0.019 0.000 1.136 44 R CA 1.184 57.273 56.100 -0.018 0.000 0.980 44 R CB -0.828 29.464 30.300 -0.013 0.000 0.876 44 R HN 0.289 nan 8.270 nan 0.000 0.437 45 G N 1.353 110.144 108.800 -0.014 0.000 2.597 45 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.222 45 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.222 45 G C 1.081 175.970 174.900 -0.017 0.000 1.135 45 G CA 1.889 46.982 45.100 -0.012 0.000 0.759 45 G HN 0.283 nan 8.290 nan 0.000 0.595 46 N N -0.438 118.249 118.700 -0.022 0.000 2.148 46 N HA 0.000 4.740 4.740 -0.000 0.000 0.186 46 N C 2.273 177.754 175.510 -0.048 0.000 1.031 46 N CA 0.985 54.017 53.050 -0.031 0.000 0.848 46 N CB -0.366 38.104 38.487 -0.028 0.000 1.005 46 N HN 0.146 nan 8.380 nan 0.000 0.427 47 V N 1.904 121.790 119.914 -0.047 0.000 2.392 47 V HA -0.213 3.907 4.120 -0.000 0.000 0.249 47 V C 2.080 178.132 176.094 -0.070 0.000 1.059 47 V CA 1.506 63.769 62.300 -0.062 0.000 1.051 47 V CB -0.486 31.308 31.823 -0.048 0.000 0.658 47 V HN 0.320 nan 8.190 nan 0.000 0.455 48 E N 0.337 120.509 120.200 -0.047 0.000 2.033 48 E HA -0.283 4.067 4.350 -0.000 0.000 0.199 48 E C 2.171 178.743 176.600 -0.045 0.000 1.011 48 E CA 1.769 58.147 56.400 -0.036 0.000 0.815 48 E CB -0.362 29.327 29.700 -0.017 0.000 0.755 48 E HN 0.613 nan 8.360 nan 0.000 0.451 49 K N 0.934 121.309 120.400 -0.042 0.000 1.977 49 K HA -0.146 4.174 4.320 -0.000 0.000 0.218 49 K C 1.997 178.518 176.600 -0.133 0.000 1.051 49 K CA 2.033 58.300 56.287 -0.035 0.000 0.953 49 K CB -0.267 32.222 32.500 -0.019 0.000 0.727 49 K HN 0.127 nan 8.250 nan 0.000 0.445 50 V N -0.620 119.178 119.914 -0.193 0.000 3.559 50 V HA 0.036 4.156 4.120 -0.000 0.000 0.272 50 V C 1.686 177.481 176.094 -0.500 0.000 1.235 50 V CA 0.869 62.944 62.300 -0.374 0.000 1.192 50 V CB -1.451 30.230 31.823 -0.238 0.000 0.930 50 V HN 0.434 nan 8.190 nan 0.000 0.492 51 A N 2.567 125.159 122.820 -0.379 0.000 1.877 51 A HA -0.338 3.982 4.320 -0.000 0.000 0.218 51 A C 2.071 179.477 177.584 -0.296 0.000 1.301 51 A CA 2.884 54.772 52.037 -0.247 0.000 0.699 51 A CB -1.615 17.334 19.000 -0.085 0.000 0.844 51 A HN 1.036 nan 8.150 nan 0.000 0.464 52 H N -0.630 118.392 119.070 -0.080 0.000 2.520 52 H HA -0.019 4.537 4.556 -0.000 0.000 0.295 52 H C 1.290 176.541 175.328 -0.128 0.000 1.096 52 H CA 1.552 57.548 56.048 -0.087 0.000 1.249 52 H CB -0.677 29.039 29.762 -0.077 0.000 1.365 52 H HN 0.427 nan 8.280 nan 0.000 0.556 53 L N -0.045 120.949 121.223 -0.381 0.000 2.513 53 L HA 0.250 4.590 4.340 -0.000 0.000 0.222 53 L C -0.121 176.652 176.870 -0.161 0.000 1.096 53 L CA -0.231 54.455 54.840 -0.258 0.000 0.857 53 L CB 0.722 42.557 42.059 -0.374 0.000 1.026 53 L HN 0.093 nan 8.230 nan 0.000 0.469 54 V N -0.337 119.482 119.914 -0.159 0.000 2.925 54 V HA 0.386 4.506 4.120 -0.000 0.000 0.311 54 V C -0.435 175.616 176.094 -0.071 0.000 1.104 54 V CA -0.787 61.453 62.300 -0.100 0.000 0.954 54 V CB 2.491 34.252 31.823 -0.103 0.000 1.022 54 V HN 0.079 nan 8.190 nan 0.000 0.427 55 R N 1.905 122.377 120.500 -0.047 0.000 2.255 55 R HA 0.681 5.021 4.340 -0.000 0.000 0.326 55 R C -0.634 175.647 176.300 -0.031 0.000 0.986 55 R CA -0.359 55.722 56.100 -0.032 0.000 0.847 55 R CB 1.809 32.097 30.300 -0.021 0.000 1.111 55 R HN 0.561 nan 8.270 nan 0.000 0.452 56 V N 1.687 121.584 119.914 -0.029 0.000 3.610 56 V HA 0.423 4.543 4.120 -0.000 0.000 0.285 56 V C 0.170 176.253 176.094 -0.019 0.000 1.012 56 V CA -0.502 61.782 62.300 -0.026 0.000 0.975 56 V CB 1.260 33.067 31.823 -0.027 0.000 1.247 56 V HN 0.854 nan 8.190 nan 0.000 0.424 57 E N -0.843 119.347 120.200 -0.017 0.000 2.972 57 E HA 0.250 4.600 4.350 -0.000 0.000 0.311 57 E C -2.303 174.290 176.600 -0.012 0.000 1.132 57 E CA -0.485 55.907 56.400 -0.013 0.000 0.912 57 E CB 1.483 31.176 29.700 -0.012 0.000 1.174 57 E HN 0.337 nan 8.360 nan 0.000 0.462 58 V N 3.485 123.393 119.914 -0.010 0.000 2.439 58 V HA 0.648 4.768 4.120 -0.000 0.000 0.282 58 V C 0.180 176.269 176.094 -0.007 0.000 1.039 58 V CA -0.228 62.067 62.300 -0.009 0.000 0.913 58 V CB 1.000 32.819 31.823 -0.007 0.000 0.983 58 V HN 0.545 nan 8.190 nan 0.000 0.460 59 V N 2.515 122.424 119.914 -0.007 0.000 3.080 59 V HA 1.063 5.183 4.120 -0.000 0.000 0.311 59 V C -0.076 176.015 176.094 -0.006 0.000 1.389 59 V CA 0.094 62.390 62.300 -0.006 0.000 1.049 59 V CB 1.857 33.676 31.823 -0.007 0.000 1.078 59 V HN 1.102 nan 8.190 nan 0.000 0.468 60 E N 0.000 120.197 120.200 -0.005 0.000 2.725 60 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 60 E CA 0.000 nan 56.400 nan 0.000 0.976 60 E CB 0.000 nan 29.700 nan 0.000 0.812 60 E HN 0.000 nan 8.360 nan 0.000 0.440